RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187061
RefMet name	alpha-Conidendrin
Systematic name	(3aR,9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
Synonyms	PubChem Synonyms
Exact mass	356.125990 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H20O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	136233 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2 ,1-2H3/t13-,14+,19+/m1/s1
InChIKey	CAYMSCGTKZIVTN-TYILLQQXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@@H]2[C@@H]1COC2=O)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Lignan lactones
Sub Class	Lignan lactones
Distribution of alpha-Conidendrin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting alpha-Conidendrin
External Links
Pubchem CID	457194
ChEBI ID	70199
ChEMBL DB	CHEMBL463246
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)